The hardness profile as a tool to detect spurious stationary points in the potential energy surface
| Data(s) |
2004
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|---|---|
| Resumo |
The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system |
| Formato |
application/pdf |
| Identificador |
Torrent-Sucarrat, M., Luis, J.M., Duran, M., i Solà, M. (2004). The hardness profile as a tool to detect spurious stationary points in the potential energy surface. Journal of Chemical Physics, 120 (23), 10914-10924. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v120/i23/p10914/s1 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1742793 © Journal of Chemical Physics, 2004, vol. 120, núm. 23, p. 10914-10924 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Enllaços químics #Models matemàtics #Polarització (Electricitat) #Chemical bonds #Mathematical models #Polarization (Electricity) |
| Tipo |
info:eu-repo/semantics/article |
